N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C20H21F3N4S — CID 86296300

IUPACN-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C20H21F3N4S/c21-20(22,23)11-16-10-17-18(24-13-25-19(17)28-16)26-15-6-8-27(9-7-15)12-14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,24,25,26)
InChIKeyZFMZWYQYVCPKDJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.87
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 86296300) has the molecular formula C20H21F3N4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID86296300
Molecular FormulaC20H21F3N4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C20H21F3N4S/c21-20(22,23)11-16-10-17-18(24-13-25-19(17)28-16)26-15-6-8-27(9-7-15)12-14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,24,25,26)
InChIKeyZFMZWYQYVCPKDJ-UHFFFAOYSA-N
XLogP4.87
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 86296300) is N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZFMZWYQYVCPKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4S/c21-20(22,23)11-16-10-17-18(24-13-25-19(17)28-16)26-15-6-8-27(9-7-15)12-14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,24,25,26).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 406.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86296300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).